 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0102       0.520      2549.40       0.540
     ANGL bond angles (degs)        6406       2.000        1.24       0.772      7632.48       1.191
     TORS split-harmonic tors       1049       0.000       22.59       1.443         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       22.59                  3035.10       2.893
     TRIG.onal planes (angs)         110       2.000      0.0076       0.382        32.05       0.291
     PLAN general plane (angs)       666       5.000      0.0156       0.780      2025.08       3.041
     BCORrelations (angs*2)         4718      20.000       1.572       0.268      6787.15       1.439
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5067       4.000                             30344.99
     CHIRAL (gelly semiharmon)       584       5.000                                 7.22
     SIM similarity restraint for NCS and/or TARGET                               9126.40
     OCCSUM restraint on sum of occupanies                                           0.00       as none defined
     DISTAN utility restraints interatomic distance                                  0.00       as none defined
     UTILANGLE utility angle restraints                                              0.00       as none defined
     UTILTOR utility restraints on torsion angles                                    0.00       as none defined
     Peptide omega torsion angles                           2.95 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         1 bond angles.  Worst is     5.3 sigs   134.98 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0102         1.235  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.398       1.338      -0.060       0.019      -3.168    A|89:C(GLU)=A|90:N(PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     134.976     121.700     -13.276       2.500      -5.311    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     125.259     110.500     -14.759       3.000      -4.920    B|104:CD1=CG=CD2 (LEU)
      99.674     111.000      11.326       2.700       4.195    A|86:N=CA=C (ASP)
     100.666     111.000      10.334       2.700       3.827    B|218:N=CA=C (GLU)
     121.079     111.000     -10.079       2.700      -3.733    B|86:N=CA=C (ASP)
     130.787     121.700      -9.087       2.500      -3.635    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     117.070     111.000      -6.070       1.700      -3.571    B|104:CB=CG=CD1 (LEU)
     117.034     110.300      -6.734       1.900      -3.544    A|154:N=CA=CB (THR)
     130.445     121.700      -8.745       2.500      -3.498    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     123.326     115.300      -8.026       2.300      -3.490    B|215:CA=CB=CG (LEU)
     119.461     113.600      -5.861       1.700      -3.447    A|186:CA=CB=CG (HIS)
     130.248     121.700      -8.548       2.500      -3.419    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.223     121.700      -8.523       2.500      -3.409    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     130.175     121.700      -8.475       2.500      -3.390    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     120.895     112.100      -8.795       2.600      -3.383    A|87:N=CA=C (PRO)
     130.068     121.700      -8.368       2.500      -3.347    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     101.991     111.000       9.009       2.700       3.337    A|94:N=CA=C (GLU)
     119.955     111.000      -8.955       2.700      -3.317    B|239:N=CA=C (ASN)
     129.972     121.700      -8.272       2.500      -3.309    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     119.933     111.000      -8.933       2.700      -3.308    A|239:N=CA=C (ASN)
     102.072     111.000       8.928       2.700       3.307    B|155:N=CA=C (TRP)
     119.785     111.000      -8.785       2.700      -3.254    B|292:N=CA=C (ARG)
     103.668     112.100       8.432       2.600       3.243    A|90:N=CA=C (PRO)
     102.246     111.000       8.754       2.700       3.242    B|222:N=CA=C (PHE)
     116.415     110.600      -5.815       1.800      -3.230    B|156:N=CA=CB (ASP)
     104.791     110.600       5.809       1.800       3.227    A|186:N=CA=CB (HIS)
     129.679     121.700      -7.979       2.500      -3.191    A|292:C(ARG)=A|293:N(SER)=A|293:CA(SER)
     119.576     111.000      -8.576       2.700      -3.176    A|292:N=CA=C (ARG)
     119.575     111.000      -8.575       2.700      -3.176    A|147:N=CA=C (LYS)
     129.638     121.700      -7.938       2.500      -3.175    B|292:C(ARG)=B|293:N(SER)=B|293:CA(SER)
     102.481     111.000       8.519       2.700       3.155    B|223:N=CA=C (MET)
     102.677     111.000       8.323       2.700       3.083    B|46:N=CA=C (TYR)
     129.357     121.700      -7.657       2.500      -3.063    A|217:C(GLU)=A|218:N(GLU)=A|218:CA(GLU)
     116.504     110.400      -6.104       2.000      -3.052    A|86:CB=CA=C (ASP)
     119.192     111.000      -8.192       2.700      -3.034    B|122:N=CA=C (LYS)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.749      90.000      85.251      20.000       4.263    B|81:CA=CB=CG=CD1 (PHE)
       7.971      90.000      82.029      20.000       4.101    B|53:CA=CB=CG=CD1 (TRP)
       9.349      90.000      80.651      20.000       4.033    A|53:CA=CB=CG=CD1 (TRP)
    -120.280    -180.000     -59.720      15.000      -3.981    B|234:N=CA=CB=CG (LYS)
     119.637      60.000     -59.637      15.000      -3.976    A|22:CB=CG=CD=CE (LYS)
      10.519      90.000      79.481      20.000       3.974    A|81:CA=CB=CG=CD1 (PHE)
    -120.824    -180.000     -59.176      15.000      -3.945    A|60:N=CA=CB=CG (MET)
    -121.156    -180.000     -58.844      15.000      -3.923    B|60:N=CA=CB=CG (MET)
      11.634      90.000      78.366      20.000       3.918    A|139:CA=CB=CG=CD1 (TYR)
    -121.408    -180.000     -58.592      15.000      -3.906    A|31:N=CA=CB=CG (LEU)
       1.489      60.000      58.511      15.000       3.901    B|215:N=CA=CB=CG (LEU)
      12.393      90.000      77.607      20.000       3.880    B|139:CA=CB=CG=CD1 (TYR)
    -118.068     -60.000      58.068      15.000       3.871    B|31:N=CA=CB=CG (LEU)
    -122.222    -180.000     -57.778      15.000      -3.852    B|242:N=CA=CB=CG2 (THR)
    -116.927     -60.000      56.927      15.000       3.795    A|206:CB=CG=CD=CE (LYS)
    -116.432     -60.000      56.432      15.000       3.762    A|122:CB=CG=CD=CE (LYS)
    -116.019     -60.000      56.019      15.000       3.735    B|206:CB=CG=CD=CE (LYS)
    -124.621    -180.000     -55.379      15.000      -3.692    B|275:CA=CB=CG=CD (ARG)
    -124.627    -180.000     -55.373      15.000      -3.692    A|275:CA=CB=CG=CD (ARG)
     125.600     180.000      54.400      15.000       3.627    A|16:CG=CD=CE=NZ (LYS)
    -125.695    -180.000     -54.305      15.000      -3.620    B|287:N=CA=CB=SG (CYS)
     126.150     180.000      53.850      15.000       3.590    A|111:CA=CB=CG=CD2 (LEU)
    -126.164    -180.000     -53.836      15.000      -3.589    B|20:N=CA=CB=CG (LEU)
     126.274     180.000      53.726      15.000       3.582    B|111:CA=CB=CG=CD2 (LEU)
     113.704      60.000     -53.704      15.000      -3.580    A|58:CA=CB=CG=CD2 (LEU)
    -126.506    -180.000     -53.494      15.000      -3.566    A|287:N=CA=CB=SG (CYS)
    -113.127     -60.000      53.127      15.000       3.542    B|208:N=CA=CB=CG (LEU)
    -127.509    -180.000     -52.491      15.000      -3.499    B|223:N=CA=CB=CG (MET)
    -111.272     -60.000      51.272      15.000       3.418    B|94:N=CA=CB=CG (GLU)
     129.646     180.000      50.354      15.000       3.357    B|289:CA=CB=CG=CD2 (LEU)
     129.792     180.000      50.208      15.000       3.347    A|289:CA=CB=CG=CD2 (LEU)
    -130.023    -180.000     -49.977      15.000      -3.332    A|292:N=CA=CB=CG (ARG)
    -130.389    -180.000     -49.611      15.000      -3.307    B|292:N=CA=CB=CG (ARG)
    -109.517     -60.000      49.517      15.000       3.301    A|122:N=CA=CB=CG (LYS)
     130.976     180.000      49.024      15.000       3.268    B|220:CA=CB=CG=SD (MET)
    -131.059    -180.000     -48.941      15.000      -3.263    A|12:N=CA=CB=CG (LEU)
     -11.308     -60.000     -48.692      15.000      -3.246    B|72:N=CA=CB=CG (ARG)
    -108.211     -60.000      48.211      15.000       3.214    B|41:CA=CB=CG=CD2 (LEU)
    -131.873    -180.000     -48.127      15.000      -3.208    B|260:N=CA=CB=CG (MET)
     132.137     180.000      47.863      15.000       3.191    B|104:CA=CB=CG=CD2 (LEU)
    -132.384    -180.000     -47.616      15.000      -3.174    A|7:N=CA=CB=CG2 (THR)
    -107.594     -60.000      47.594      15.000       3.173    A|41:CA=CB=CG=CD2 (LEU)
    -107.237     -60.000      47.237      15.000       3.149    A|209:N=CA=CB=CG (GLU)
    -133.622    -180.000     -46.378      15.000      -3.092    A|182:CA=CB=CG=CD2 (LEU)
    -133.859    -180.000     -46.141      15.000      -3.076    B|182:CA=CB=CG=CD2 (LEU)
    -106.028     -60.000      46.028      15.000       3.069    B|209:N=CA=CB=CG (GLU)
    -134.261    -180.000     -45.739      15.000      -3.049    B|117:N=CA=CB=CG2 (THR)
    -105.089     -60.000      45.089      15.000       3.006    A|58:N=CA=CB=CG (LEU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.080       0.020       3.992    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       3.113       3.870       0.757       0.200       3.784    B|215:CB(LEU)=B|216:CA(PRO)
       2.897       3.590       0.693       0.200       3.467    A|111:CA=CD1 (LEU)
       2.903       3.590       0.687       0.200       3.434    B|111:CA=CD1 (LEU)
       2.930       3.590       0.660       0.200       3.300    A|289:CA=CD1 (LEU)
       2.934       3.590       0.656       0.200       3.280    B|289:CA=CD1 (LEU)
       2.936       3.590       0.654       0.200       3.268    A|58:CA=CD1 (LEU)
       2.938       3.590       0.652       0.200       3.258    B|31:CA=CD2 (LEU)
       2.619       3.270       0.651       0.200       3.255    A|86:O(ASP)=A|87:C(PRO)
       2.810       3.460       0.650       0.200       3.250    A|205:OE1(GLN)=A|215:CD2(LEU)
       2.796       3.440       0.644       0.200       3.219    A|93:O(LEU)=A|94:CB(GLU)
       2.957       3.570       0.613       0.200       3.064    B|18:CA(VAL)=B|19:CD(PRO)
       3.258       3.870       0.612       0.200       3.060    B|186:CB(HIS)=B|187:CA(PRO)
       2.962       3.570       0.608       0.200       3.042    A|86:CA(ASP)=A|87:CD(PRO)
 

  Have      0 atom centres with inverted chirality and 
           11 atom centres with approaching-planar chirality
  
 LSSR restraints for NCS
    Atoms that are pulled the hardest by LSSR NCS restraints: 
    (Consider whether side chain or residue NCS partners could be close yet 
     distinct. If so you may want to prune this out from the relevant NCS set.) 
       LSSR_grad_norm/           atom
    avg(LSSR_grad_norm)
             5.35                A|21:O (ILE)         
             5.28                A|7:O (THR)          
             4.81                A|156:N (ASP)        
             4.71                B|156:N (ASP)        
             3.47                A|21:CG2 (ILE)       
             3.43                A|21:CA (ILE)        
             3.24                A|28:CG (LEU)        
             3.22                B|28:CG (LEU)        
             3.07                A|21:C (ILE)         
 LSSR restraints for NCS
    Atoms with the highest function contribution.
    (Shows atoms with most different local environment between related copies)
       %_max_LSSR_NCS_funct          atom
           100.00                B|23:OH (TYR)        
           100.00                A|23:OH (TYR)        
            95.11                A|35:CG (GLN)        
            95.11                B|35:CG (GLN)        
            94.89                B|154:OG1 (THR)      
            94.89                A|154:OG1 (THR)      
            91.16                A|31:CD2 (LEU)       
            91.16                B|31:CD2 (LEU)       
            90.74                B|154:CG2 (THR)      
            90.74                A|154:CG2 (THR)      
            89.56                A|28:CD1 (LEU)       
            89.56                B|28:CD1 (LEU)       
            89.36                B|260:CG (MET)       
            89.36                A|260:CG (MET)       
            88.99                A|104:CD1 (LEU)      
            88.99                B|104:CD1 (LEU)      
            88.05                A|177:OE1 (GLN)      
            88.05                B|177:OE1 (GLN)      
            86.74                B|22:CG (LYS)        
            86.74                A|22:CG (LYS)        
            86.70                A|260:CE (MET)       
            86.70                B|260:CE (MET)       
            86.55                A|104:CD2 (LEU)      
            86.55                B|104:CD2 (LEU)      
            86.10                B|177:NE2 (GLN)      
            86.10                A|177:NE2 (GLN)      
            85.41                A|26:OE2 (GLU)       
            85.41                B|26:OE2 (GLU)       
            83.85                A|230:CE (LYS)       
            83.85                B|230:CE (LYS)       
            81.95                A|28:CD2 (LEU)       
            81.95                B|28:CD2 (LEU)       
            80.62                A|31:CD1 (LEU)       
            80.62                B|31:CD1 (LEU)       
            80.37                B|116:NE2 (GLN)      
            80.37                A|116:NE2 (GLN)      
            80.36                A|26:OE1 (GLU)       
            80.36                B|26:OE1 (GLU)       
            79.06                B|230:CD (LYS)       
            79.06                A|230:CD (LYS)       
            78.58                A|35:OE1 (GLN)       
            78.58                B|35:OE1 (GLN)       
            77.92                A|116:OE1 (GLN)      
            77.92                B|116:OE1 (GLN)      
            75.26                A|9:CD (ARG)         
            75.26                B|9:CD (ARG)         
            75.13                B|9:CG (ARG)         
            75.13                A|9:CG (ARG)         
            74.42                A|120:OD2 (ASP)      
            74.42                B|120:OD2 (ASP)      
            73.00                A|35:NE2 (GLN)       
            73.00                B|35:NE2 (GLN)       
            72.89                A|230:NZ (LYS)       
            72.89                B|230:NZ (LYS)       
            72.19                B|120:OD1 (ASP)      
            72.19                A|120:OD1 (ASP)      
            67.48                B|23:CE1 (TYR)       
            67.48                A|23:CE1 (TYR)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.379
         7.5     A|10:C(PRO)         
         7.4     A|186:CA(HIS)       
         7.2     A|86:CA(ASP)        
         7.0     B|155:C(TRP)        
         6.2     B|215:CB(LEU)       
         6.2     A|109:CA(LEU)       
         6.2     A|187:CA(PRO)       
         6.2     B|10:C(PRO)         
         6.1     B|187:CA(PRO)       
         5.9     A|10:CA(PRO)        
         5.8     A|86:O(ASP)         
         5.7     A|85:C(ASN)         
         5.6     A|86:N(ASP)         
         5.6     A|187:CD(PRO)       
         5.6     B|215:CA(LEU)       
         5.4     B|10:CA(PRO)        
         5.2     B|109:CA(LEU)       
         5.1     A|93:O(LEU)         
         5.1     A|87:C(PRO)         
         5.1     A|186:CB(HIS)       
         5.1     B|86:CA(ASP)        
         5.0     B|186:CA(HIS)       
         5.0     A|11:CA(PRO)        
         4.9     A|11:C(PRO)         
         4.9     A|186:O(HIS)        
         4.9     B|156:N(ASP)        
         4.8     B|156:CA(ASP)       
         4.7     A|84:C(VAL)         
         4.6     B|86:N(ASP)         
         4.6     A|187:N(PRO)        
         4.6     A|90:CD(PRO)        
         4.6     B|104:CD1(LEU)      
         4.6     A|93:C(LEU)         
         4.6     B|46:CA(TYR)        
         4.5     A|89:O(GLU)         
         4.5     A|46:CA(TYR)        
         4.4     A|87:CA(PRO)        
         4.4     B|222:O(PHE)        
         4.4     A|186:C(HIS)        
         4.3     A|86:C(ASP)         
         4.3     A|9:CA(ARG)         
         4.3     B|216:CA(PRO)       
         4.3     B|11:CA(PRO)        
         4.3     B|186:CB(HIS)       
         4.3     A|89:CA(GLU)        
         4.2     B|20:CA(LEU)        
         4.2     B|12:CA(LEU)        
         4.2     A|89:CB(GLU)        
         4.2     B|11:C(PRO)         
         4.2     A|90:N(PRO)         
         4.1     A|89:C(GLU)         
         4.1     B|114:CA(LEU)       
         4.1     A|84:CA(VAL)        
         4.1     B|46:O(TYR)         
         4.0     A|94:CB(GLU)        
         4.0     B|87:CA(PRO)        
         4.0     B|84:C(VAL)         
         4.0     B|101:CA(PRO)       
         4.0     B|111:CA(LEU)       
         4.0     A|46:O(TYR)         
         4.0     B|89:CA(GLU)        
         4.0     B|85:CA(ASN)        
         4.0     A|111:CA(LEU)       
         4.0     A|101:CA(PRO)       
         4.0     A|81:CA(PHE)        
         3.9     A|289:CA(LEU)       
         3.9     A|90:C(PRO)         
         3.9     B|289:CA(LEU)       
         3.9     A|154:CA(THR)       
         3.9     B|155:CA(TRP)       
         3.9     A|11:N(PRO)         
         3.9     A|58:CA(LEU)        
         3.9     B|90:C(PRO)         
         3.9     B|122:N(LYS)        
         3.8     B|104:CA(LEU)       
         3.8     B|89:CB(GLU)        
         3.8     A|131:CA(ASN)       
         3.8     B|292:C(ARG)        
         3.8     A|292:C(ARG)        
         3.8     A|90:CA(PRO)        
         3.8     A|114:CA(LEU)       
         3.8     A|187:C(PRO)        
         3.8     B|9:O(ARG)          
         3.8     B|90:CD(PRO)        
         3.7     A|131:C(ASN)        
         3.7     B|86:C(ASP)         
         3.7     A|292:CA(ARG)       
         3.7     B|292:CA(ARG)       
         3.7     B|178:CB(GLU)       
         3.7     A|99:CA(THR)        
         3.6     A|199:CA(ASN)       
         3.6     B|218:N(GLU)        
         3.6     B|154:CG2(THR)      
         3.6     A|100:CA(PRO)       
         3.6     B|122:CA(LYS)       
         3.6     A|185:O(THR)        
         3.6     B|199:CA(ASN)       
         3.6     A|45:CA(THR)        
         3.5     A|81:CD1(PHE)       
         3.5     A|9:O(ARG)          
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
